Content

Category Interdisciplinary Research
Event Duration 2022-02-08 - 2022-02-09
Conference Name Workshop on Building a HF program with Python
Content

In this workshop, we plan to go over the basics for electronic structure theories, including a short introduction for python, and the Hartree-Fock Theory. Through the guidance, participants will be able to write a program for doing Hartree-Fock calculation for H2, the simplest molecule.

1. Introduction to the theoretical background of Hartree-Fock method
    * Schrödinger equation
    * Hamiltonian-operator
    * Born-Oppenheimer approximation
    * Slater determinant
    * The Roothaan-Hall equations
    * HF equations in local basis set representation
    * overlaps, core, Coulomb, Exchange matrix
    * SCF procedure.
2. Learn the basics of Python and the coding skills
    * why do we need coding skills?
    * module concept (numpy)
    * exercise of solving linear algebra problems
3. Build a Hartree-Fock program with Python
Sign Up Duration 2022-01-12 - 2022-01-26
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